3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C30H33FN6O3 — CID 58386621

About 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386621) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 58386621
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CC(C)c5c4ccc(C)c5F)ncn3)CC1)C(=O)N2
• InChI: InChI=1S/C30H33FN6O3/c1-18-4-7-25-27(28(18)31)19(2)16-37(25)29(38)24-15-26(33-17-32-24)35-11-9-21(10-12-35)36-13-8-20-14-22(40-3)5-6-23(20)34-30(36)39/h4-7,14-15,17,19,21H,8-13,16H2,1-3H3,(H,34,39)
• InChIKey: OBPSIYBTWKJSSC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386621) is 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CC(C)c5c4ccc(C)c5F)ncn3)CC1)C(=O)N2.

What is the InChIKey of 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is OBPSIYBTWKJSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-18-4-7-25-27(28(18)31)19(2)16-37(25)29(38)24-15-26(33-17-32-24)35-11-9-21(10-12-35)36-13-8-20-14-22(40-3)5-6-23(20)34-30(36)39/h4-7,14-15,17,19,21H,8-13,16H2,1-3H3,(H,34,39).

What are the key properties of 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 544.63 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).